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DyHo2ScAg4

Alexandria ALEX

Alex-ID: agm020902423 · Space group: R-3m (#166)

Basic Information

Formula
DyHo2ScAg4
Alex-ID
agm020902423
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
183.65
ų
Cell a
8.7861
Å
Cell b
8.7861
Å
Cell c
8.7861
Å
α angle
33.46
°
β angle
33.46
°
γ angle
33.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHo2ScAg4
Dy
1.00 · 12.5%
Ho
2.00 · 25.0%
Sc
1.00 · 12.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0126
eV/atom
Formation energy
-0.3026
eV/atom
Corrected total energy
-33.9181
eV
Raw total energy
-33.9181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
4.7007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

DyHo2Ag3 ScAg

Computed at

2025-07-01 10:48:37

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020902423).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm020902423
data_agm020902423
_cell_length_a     8.78608
_cell_length_b     8.78608
_cell_length_c     8.78608
_cell_angle_alpha  33.46284
_cell_angle_beta   33.46284
_cell_angle_gamma  33.46284
_cell_volume       183.64912
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.24847 0.24847 0.24847 1.00000
  Ho2 Ho 0.75153 0.75153 0.75153 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.87318 0.87318 0.87318 1.00000
  Ag2 Ag 0.62211 0.62211 0.62211 1.00000
  Ag3 Ag 0.12682 0.12682 0.12682 1.00000
  Ag4 Ag 0.37789 0.37789 0.37789 1.00000
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